Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor
文献类型：期刊论文
| 作者 | Geng, Cuihuan1; Du, Likai2 ; Liu, Fang1; Zhu, Rongxiu1; Liu, Chengbu1
|
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2015 |
| 卷号 | 5期号:42页码:33385-33391 |
| 英文摘要 | The selective fluorination of aromatic compounds with Selectfluor has been studied theoretically. The structural and energetic features of pi complexes of substituted benzenes with Selectfluor are investigated, and the fluorine bond (F center dot center dot center dot pi) has been found to make an important contribution to the stabilization of the p complexes. Our calculations indicate that the SET mechanism, which involves one electron transfer from the aromatic substrate (D) to Selectfluor (A), is preferred over the S(N)2 mechanism. The analysis of the minimum energy path (MEP) suggests that the DABCO moiety of Selectfluor seems to take an active role in the fluorination of aromatic compounds with Selectfluor. In addition, a two-state model analysis, as well as the characteristics of avoiding crossing between the DA and D(+)A(-) states of benzene/Selectfluor are addressed to obtain deep insight into the features of the SET mechanism. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | SPHERE ELECTRON-TRANSFER ; NUCLEOPHILIC-SUBSTITUTION ; DENSITY FUNCTIONALS ; ORGANIC-CHEMISTRY ; F-TEDA-BF4 ; NITRATION ; REAGENTS ; SOLVENT ; ARENES ; STATES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000353166700063 |
| 公开日期 | 2015-12-24 |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/6449]  |
| 专题 | 青岛生物能源与过程研究所_仿真模拟团队 |
| 作者单位 | 1.Shandong Univ, Sch Chem & Chem Engn, Inst Theoret Chem, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Geng, Cuihuan,Du, Likai,Liu, Fang,et al. Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor[J]. RSC ADVANCES,2015,5(42):33385-33391. |
| APA | Geng, Cuihuan,Du, Likai,Liu, Fang,Zhu, Rongxiu,&Liu, Chengbu.(2015).Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor.RSC ADVANCES,5(42),33385-33391. |
| MLA | Geng, Cuihuan,et al."Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor".RSC ADVANCES 5.42(2015):33385-33391. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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